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- ChemComp-HZ0: (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramet... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZ0
NameName: (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3- ...Name: (10E,12E)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl N-methyl-N-(3-(methylsulfinothioyl)propanoyl)-D-alaninate

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Chemical information

Composition
Formula: C36H50ClN3O10S2 / Number of atoms: 102 / Formula weight: 784.379 / Formal charge: 0
Others

7e4r

Type: non-polymer / PDB classification: HETAIN / Three letter code: HZ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E4R
History
Create componentFeb 25, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
OpenEye OEToolkits 2.0.7CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@@H](C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O

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InChI

InChI 1.03InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22-,26+,27-,28+,32+,35?,36+/m1/s1

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InChIKey

InChI 1.03ZLUUPZXOPGORNG-YXIMMCLRSA-N

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PDB entries

Showing all 1 items

PDB-7e4r:
Crystal structure of tubulin in complex with D-DM1-SMe

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